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Show spind results in a DataTable

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For #22
This commit is contained in:
usov_i 2021-02-02 17:11:11 +01:00
parent 2c727d34bd
commit 0c4fffff0d
1 changed files with 42 additions and 8 deletions
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50
pyzebra/app/panel_spind.py
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@ -3,10 +3,20 @@ import math
import os import os
import subprocess import subprocess
import tempfile import tempfile
from collections import defaultdict
import numpy as np import numpy as np
from bokeh.layouts import column, row from bokeh.layouts import column, row
from bokeh.models import Button, Panel, Spinner, TextAreaInput, TextInput from bokeh.models import (
Button,
ColumnDataSource,
DataTable,
Panel,
Spinner,
TableColumn,
TextAreaInput,
TextInput,
)
from scipy.optimize import curve_fit from scipy.optimize import curve_fit
import pyzebra import pyzebra
@ -75,21 +85,45 @@ def create():
try: try:
with open(os.path.join(temp_dir, "spind.txt")) as f_out: with open(os.path.join(temp_dir, "spind.txt")) as f_out:
full_out = "" spind_res = defaultdict(list)
for line in f_out: for line in f_out:
# last 9 digits are spind UB matrix c1, c2, c3, c4, c5, *c_rest = line.split()
vals = list(map(float, line.split()[-9:])) spind_res["label"].append(c1)
spind_res["crystal_id"].append(c2)
spind_res["match_rate"].append(c3)
spind_res["matched_peaks"].append(c4)
spind_res["column_5"].append(c5)
# last digits are spind UB matrix
vals = list(map(float, c_rest))
ub_matrix_spind = np.array(vals).reshape(3, 3) ub_matrix_spind = np.array(vals).reshape(3, 3)
ub_matrix = np.linalg.inv(np.transpose(ub_matrix_spind)) * 1e10 ub_matrix = np.linalg.inv(np.transpose(ub_matrix_spind)) * 1e10
full_out = full_out + str(ub_matrix) spind_res["ub_matrix"].append(str(ub_matrix))
output_textarea.value = full_out
results_table_source.data.update(spind_res)
except FileNotFoundError: except FileNotFoundError:
print("No results from spind") print("No results from spind")
process_button = Button(label="Process", button_type="primary") process_button = Button(label="Process", button_type="primary")
process_button.on_click(process_button_callback) process_button.on_click(process_button_callback)
output_textarea = TextAreaInput(title="Output UB matrix:", rows=7) results_table_source = ColumnDataSource(dict())
results_table = DataTable(
source=results_table_source,
columns=[
TableColumn(field="label", title="Label", width=50),
TableColumn(field="crystal_id", title="Crystal ID", width=100),
TableColumn(field="match_rate", title="Match Rate", width=100),
TableColumn(field="matched_peaks", title="Matched Peaks", width=100),
TableColumn(field="column_5", title="", width=100),
TableColumn(field="ub_matrix", title="UB Matrix", width=250),
],
height=300,
width=700,
fit_columns=False,
index_position=None,
)
tab_layout = row( tab_layout = row(
column( column(
@ -103,7 +137,7 @@ def create():
eval_hkl_tol_spinner, eval_hkl_tol_spinner,
process_button, process_button,
), ),
output_textarea, results_table,
) )
return Panel(child=tab_layout, title="spind") return Panel(child=tab_layout, title="spind")